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Compound Detail

CHEMBL247733

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Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247733
Phase Preclinical
Structure Type MOL
InChI Key BGSBHLAICAANSC-SFHVURJKSA-N
4
Targets
13
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
2.65
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H28N2O
MW 288.44
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.75

Activity Summary

IC50 13 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.15 8.15 7.0 4
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.05 8.05 9.0 4
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.14 6.14 727.0 4
Cytochrome P450 2D6
CHEMBL289
 IC50 5.23 5.23 5900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.g-1 Homo sapiens
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 7.0 nM 8.15 Inhibition of [3H]NA from human NET expressed in HEK293 cells 17267217
Sodium-dependent noradrenaline transporter IC50 = 7.0 nM 8.15 Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells 18240382
Sodium-dependent noradrenaline transporter IC50 = 7.0 nM 8.15 Inhibition of [3H]NA uptake at human recombinant NA transporter expressed in HEK... 18417343
Sodium-dependent noradrenaline transporter IC50 = 7.0 nM 8.15 Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... 18625557
Sodium-dependent serotonin transporter IC50 = 9.0 nM 8.05 Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells 17267217
Sodium-dependent serotonin transporter IC50 = 9.0 nM 8.05 Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells 18240382
Sodium-dependent serotonin transporter IC50 = 9.0 nM 8.05 Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in ... 18417343
Sodium-dependent serotonin transporter IC50 = 9.0 nM 8.05 Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... 18625557
Sodium-dependent dopamine transporter IC50 = 727.0 nM 6.14 Inhibition of [3H]DA from human DAT expressed in HEK293 cells 17267217
Sodium-dependent dopamine transporter IC50 = 727.0 nM 6.14 Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK... 18240382
Sodium-dependent dopamine transporter IC50 = 727.0 nM 6.14 Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells 18417343
Sodium-dependent dopamine transporter IC50 = 727.0 nM 6.14 Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ... 18625557
Cytochrome P450 2D6 IC50 = 5900.0 nM 5.23 Inhibition of human CYP2D6 17267217

Literature References

PubMed DOI Target Context # Activities
17267217 10.1016/j.bmcl.2007.01.020 Unchecked 4
18240382 10.1016/j.bmcl.2007.11.080 Liver microsomes 1
18625557 10.1016/j.bmcl.2008.06.078 Sodium-dependent dopamine transporter 1
18625557 10.1016/j.bmcl.2008.06.078 Sodium-dependent noradrenaline transporter 1
18625557 10.1016/j.bmcl.2008.06.078 Sodium-dependent serotonin transporter 1
18417343 10.1016/j.bmcl.2008.03.082 Sodium-dependent dopamine transporter 1
18417343 10.1016/j.bmcl.2008.03.082 Sodium-dependent noradrenaline transporter 1
18417343 10.1016/j.bmcl.2008.03.082 Sodium-dependent serotonin transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent dopamine transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Voltage-gated inwardly rectifying potassium channel KCNH2 1
17267217 10.1016/j.bmcl.2007.01.020 Sodium-dependent serotonin transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent noradrenaline transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent serotonin transporter 1
17267217 10.1016/j.bmcl.2007.01.020 Cytochrome P450 2D6 1
17267217 10.1016/j.bmcl.2007.01.020 Liver microsomes 1
17267217 10.1016/j.bmcl.2007.01.020 Sodium-dependent dopamine transporter 1
17267217 10.1016/j.bmcl.2007.01.020 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine